60186959 -OEChem-04262423393D 73 78 0 1 0 0 0 0 0999 V2000 -3.4711 -1.0424 -1.9713 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.3593 2.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.3660 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 6.3329 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -1.6240 0.9239 N 0 0 1 0 0 0 0 0 0 0 0 0 3.6479 -0.9164 0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 1.9534 0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -0.0901 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.3465 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 1.0152 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -0.4417 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 0.3719 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 0.8015 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -0.4682 1.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7341 -1.3991 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 -0.6288 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 2.3724 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -1.1693 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 2.9304 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -0.7795 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -2.1702 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.3851 2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -1.2305 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -2.6652 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 -2.4196 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 3.1888 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 2.1297 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 4.2540 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -2.8775 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 4.5141 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 5.0377 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -2.2637 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -4.1489 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -2.9214 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -4.8066 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -4.1928 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 6.8110 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -2.2560 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -1.2245 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 0.4787 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.8557 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.5558 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 1.3289 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -0.6107 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -1.4992 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -2.3995 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -1.5782 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -0.2289 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 -0.5310 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -2.9077 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -1.3987 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 0.5913 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -0.5467 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 -0.3498 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 -1.5021 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -3.3486 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -3.0030 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -2.1254 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -3.2261 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 2.8054 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 2.9874 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 1.2507 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 2.3102 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 4.6092 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 5.1342 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -1.2905 3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -4.6375 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -2.4431 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -5.7965 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -4.7047 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 7.8564 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 6.8029 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 6.2711 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 66 1 0 0 0 0 3 20 2 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 60186959 > 1 > 1 30 53 24 25 23 51 8 54 62 48 19 56 7 5 29 46 33 6 32 43 57 55 47 35 50 2 37 60 42 26 12 9 40 17 3 21 27 38 16 45 52 22 31 11 36 34 49 28 20 39 59 41 10 15 4 14 61 18 13 58 44 > 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.68 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.81 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.27 > 8.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 18 23 24 25 rings 5 7 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396614F00000001 > 110.2249 > 61.071 > 10290309 65 17763750884029947048 11062273 19 17690834988128289663 11093857 51 16968273935677063408 11297010 23 16749019196500496980 11386260 185 18051103064709812495 11477941 20 18337407006274059548 11488393 25 17758958516719012739 11578080 2 16444742985813109915 11763715 3 18336842977983186110 12633046 712 17131834257589018890 12788726 201 18116142286194223792 13009979 54 17915753161317777179 133893 2 17905619048490605385 13540713 5 17841174434715336115 13690498 29 18339373963746143982 13757389 114 18267310837073005213 13782708 43 17918276446610698382 14017579 153 17907293248909662277 140371 6 17906726256383524643 14114206 34 17822009800423156498 14117953 113 18339914936668195901 14508225 48 18339919419490471982 14675019 173 18338521945334879923 14856354 85 17752802110449305394 15198563 99 18411416202589719774 15444296 8 18412553101834058391 15684973 49 17901085448686192290 15876981 60 18334588931964597076 15878777 1 11130582600177040528 17686467 74 18271238439759584778 17909252 39 18053660562271380856 20101258 96 18408892844842048833 21365058 113 18267020742144443719 21716022 299 18050575341339407661 23576562 1 18262514905698532797 24771750 20 17108753592560508404 255183 313 18055655944253437921 255183 451 18126001808956544127 3103668 31 18336818698612176653 376196 1 17179688052439593865 4280585 95 18338783615526227250 4394409 98 16970563110444664214 4461854 278 18197794206929932241 46194498 28 17686317060891154095 5080951 261 17559374887252579798 508706 21 18272084938610638710 613672 6 18196351822750265634 6608658 132 18262231101889425212 6700243 42 17842032985855792966 70251023 43 18050855708246106675 > 721.62 12.13 8.67 1.93 23.07 14.88 0.79 -18.32 -5.07 -10.82 -5.7 -0.39 -0.84 0.16 > 1571.982 > 397 > 2 5 10 $$$$